From chemistry-request@ccl.net Tue May 5 00:19:05 1992 Date: Mon, 04 May 1992 18:49:50 PDT From: "W. Todd Wipke" Subject: Tetrahedron Computer Methodology Ceases Publication To: tcm-online@SECS.UCSC.EDU Status: R After completion of Volume 3, Tetrahedron Computer Methodology ceases publication. TCM-Online, the electronic on-line component also ceases and the on-line material (tables of contents) will be removed from the fileserver. The TCM BBS is now off-line. I want to thank the authors, libraries, and individual subscribers that supported TCM in words, disks, and actions. The idea behind TCM was that by publishing disks as well as paper, computer chemists could publish real experimentals that would bring reproducibility to the field. TCM published source code, executable code, data files, sample transcripts of computations, molecular structure files, and molecular animations, and actual document files on disk. It is now a collectors item. Back issues are available. I am curious to hear from subscribers your own analysis of what you found most interesting, what could be eliminated, etc.. I will appreciate such comments sent to wipke@secs.ucsc.edu. Anyone interested in obtaining back issues should contact Pergamon Press directly, not me. -Todd Wipke Editor-in-Chief Tetrahedron Computer Methodology From chemistry-request@ccl.net Tue May 5 11:15:07 1992 Date: 5 May 92 08:50:00 EDT From: "NIELSEN, KURT" <221485898@ucis.vill.EDU> Subject: solute - micelle binding equilibria To: chemistry Status: R We are currently investigating the use of micelles in capillary electrophoresis. It would be most helpful if we could somehow model a solute, X, binding to a micelle of surfactant, Y. Our interest does not in the "nuts & bolts" of how the calculation is done, but what physical parameters control this type of phenomena. Given the complexity of this task, we were wondering if anyone had any suggestions on where to look for work that has already been done in this area, or how to get started in this type of computer modeling. Any comments or suggestions will be greatly appreciated. Thank you. Kurt Nielsen Villanova University 221485898@ucis.vill.edu From chemistry-request@ccl.net Tue May 5 14:03:44 1992 Date: Tue, 5 May 92 11:59:18 -0400 From: gt5841a@prism.gatech.EDU (ERNST,MARGOT) Subject: molpro users To: chemistry@ccl.net Status: R I would need to get a hold of the documentation for the ab initio package MOLPRO. I have the opportunity to use it for a limited time, but was unable to get the documentation. I'd be very grateful for any hints. Margot Ernst Georgia Tech gt5841a@prism.gatech.edu From chemistry-request@ccl.net Tue May 5 23:52:19 1992 Date: Tue, 05 May 1992 18:04:10 PDT From: "W. Todd Wipke" Subject: RE: TCM To: LMENDELS@CMS.CC.WAYNE.EDU Status: R Further information is available from the TCM fileserver, put the line SENDME CONTENTS.V3N6CEDITORIAL in a message as the only text in the BODY of the msg and send it to "fileserv@TCM.ucsc.edu". the command LIST CONTENTS will show other files available that can be requested similarly. The papers themselves and the programs are not available via the fileserver in answer to a FAQ (Frequently asked question). For purchasing copies you must contact Pergamon Press plc, Headington hill Hall, Oxford OX3 0BW, England or Pergamon Press, Inc., Fairview Park, Elmsford, New York, 10523 USA. The results of this experiment are being written into a formal scientific paper, because I know many are interested to know details about TCM. -todd